Gaussian 09 GINC-KIMIK2020 CBGUSER 000249510 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.11589999999995 0 1 AuxInfo=1/0/N:7,14,13,11,12,8,9,5,6,10,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:28OOO1CCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s6;s6;s2s3s5;s8;s9;s11s12;s2;s5;s5;s7;s7;s7;s8;s9;s1;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26900.inp" -scrdir="/scratch/" chk=000249510.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 14 4 22 10 14 10 5 6 7 10 15 16 8 9 17 18 19 11 20 12 21 13 23 13 24 25 26 27 28 1.4355 0.9942 1.3743 1.4541 1.2111 1.5535 1.5247 1.5275 1.4973 1.1146 1.11 1.4012 1.4015 1.1005 1.0972 1.0937 1.3979 1.0887 1.3973 1.0929 1.3985 1.0885 1.3984 1.0888 1.0884 1.0948 1.0946 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 10 1 1 1 5 5 6 4 4 4 10 10 15 4 4 8 4 4 4 17 17 18 6 6 11 6 6 12 2 2 3 8 8 13 9 9 13 11 11 12 2 2 2 26 26 27 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 22 14 5 6 7 6 7 7 10 15 16 15 16 16 8 9 9 17 18 19 18 19 19 11 20 20 12 21 21 3 5 5 13 23 23 13 24 24 12 25 25 26 27 28 27 28 28 110.9507 116.7909 108.0673 110.2076 103.9395 112.278 111.0595 110.9267 112.0814 108.565 110.8139 108.5333 111.2238 105.3373 121.0538 119.2886 119.6263 110.0682 111.3215 112.2225 106.2442 107.8225 108.9255 120.0732 120.4507 119.476 120.2015 119.4811 120.3172 122.2454 109.1257 128.6169 120.1785 119.835 119.9865 120.0718 119.86 120.0682 119.8445 120.0765 120.0789 102.64 108.8773 110.1122 112.0467 112.0839 110.753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 22 22 22 14 14 10 10 10 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 1 5 5 5 6 6 6 4 4 15 15 16 16 4 4 9 9 4 4 8 8 6 6 20 20 6 6 21 21 8 8 23 23 9 9 24 24 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 4 4 4 10 10 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 6 7 3 5 26 27 28 10 15 16 10 15 16 10 15 16 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 2 3 2 3 2 3 11 20 11 20 12 21 12 21 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 -55.8224 67.2017 -173.8835 1.0964 179.9391 -171.0154 70.0877 -51.514 66.1122 -53.7618 -168.9869 -55.6431 -175.5172 69.2578 179.5117 59.6376 -55.5875 -163.5227 18.5188 -42.9967 139.0448 81.9216 -96.0368 -59.7479 57.7868 -179.8307 -175.7235 -58.1888 64.1937 58.6734 176.2081 -61.4094 138.2139 -43.0389 -101.8935 76.8537 13.5397 -167.7131 -178.6101 1.5271 -0.6584 179.4788 178.7466 -1.0854 0.7586 -179.0735 0.1752 -179.8235 -179.9606 0.0406 -0.3744 179.6842 179.4562 -0.4852 0.2122 -179.8667 -179.7891 0.1321 -0.1127 179.9662 179.8286 -0.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 147 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5979 LenP2D= 20383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.09D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00392 0.00506 0.00657 0.00937 0.01416 0.01904 0.02034 0.02081 0.02097 0.02109 0.02111 0.02113 0.02114 0.02118 0.02153 0.04187 0.04518 0.05293 0.05566 0.05808 0.06000 0.06666 0.08111 0.09413 0.10181 0.10557 0.12830 0.14515 0.15770 0.15969 0.16000 0.16000 0.16001 0.16004 0.16011 0.16031 0.16071 0.16193 0.17149 0.17361 0.18218 0.21972 0.21996 0.22330 0.23584 0.24397 0.26385 0.26980 0.27813 0.29862 0.30444 0.32031 0.32437 0.32794 0.33274 0.33813 0.34119 0.34268 0.34347 0.34426 0.34573 0.34841 0.34968 0.34994 0.35049 0.36236 0.38312 0.41413 0.41711 0.42222 0.45489 0.45803 0.45971 0.46695 0.48247 0.53619 0.84567 RFO step: Lambda=-3.47878731D-07. 1 2 3 0.00216372 0.00000361 0.00000000 0.00000337 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.78555 1.89075 2.61838 2.81091 2.38157 2.95507 2.92146 2.91474 2.86612 2.09230 2.08092 2.68137 2.67848 2.08396 2.08674 2.08644 2.67121 2.07166 2.66925 2.06862 2.67125 2.07145 2.67228 2.07139 2.07097 2.07572 2.08311 2.08362 1.86697 2.02313 1.89464 1.93498 1.83128 1.95753 1.91804 1.92305 1.95347 1.86672 1.96305 1.88390 1.91434 1.87855 2.12858 2.08244 2.07097 1.90540 1.92176 1.94104 1.89051 1.89356 1.91064 2.10670 2.10276 2.07373 2.10675 2.06668 2.10974 2.14077 1.95759 2.18479 2.09845 2.08938 2.09535 2.09966 2.08963 2.09389 2.08381 2.09892 2.10045 1.82681 1.91732 1.92232 1.94323 1.94420 1.90874 -0.91017 1.24744 -2.96005 -0.00591 3.12746 -3.10119 1.09402 -1.00951 1.10120 -0.95871 -3.01748 -1.04285 -3.10275 1.12166 3.09488 1.03498 -1.02380 -2.81132 0.38375 -0.69024 2.50484 1.45239 -1.63572 -1.03023 1.04309 -3.11906 -3.06409 -0.99077 1.13027 1.05347 3.12679 -1.03536 2.47667 -0.67340 -1.75688 1.37623 0.28513 -2.86494 -3.09615 0.04486 -0.00771 3.13331 3.09779 -0.04870 0.00790 -3.13858 0.00286 -3.13806 -3.13817 0.00410 -0.00326 3.13768 -3.13984 0.00110 0.00193 -3.13985 -3.14034 0.00107 -0.00174 3.14004 3.14052 -0.00089 0.00006 0.00015 0.00022 -0.00007 0.00012 0.00001 -0.00008 0.00004 -0.00007 -0.00003 0.00000 -0.00005 -0.00006 -0.00005 -0.00006 -0.00001 -0.00006 -0.00001 -0.00002 -0.00003 -0.00004 -0.00002 -0.00007 -0.00002 -0.00003 -0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00005 -0.00002 -0.00003 -0.00001 -0.00005 0.00005 -0.00004 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00010 -0.00007 0.00016 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00057 -0.00026 -0.00013 0.00011 0.00014 -0.00003 0.00007 0.00004 -0.00007 -0.00001 -0.00008 -0.00003 0.00003 -0.00001 -0.00006 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00005 0.00004 0.00005 0.00021 -0.00018 -0.00010 0.00000 0.00006 0.00003 0.00003 -0.00002 -0.00014 -0.00011 0.00023 -0.00002 -0.00021 0.00026 -0.00001 -0.00001 0.00001 0.00004 -0.00004 -0.00010 0.00009 0.00005 -0.00004 -0.00001 -0.00004 0.00004 0.00000 0.00010 -0.00009 -0.00010 -0.00017 0.00027 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00020 0.00018 0.00014 -0.00013 -0.00022 -0.00014 -0.00030 -0.00032 -0.00032 -0.00025 0.00016 -0.00076 -0.00080 -0.00084 -0.00003 0.00013 -0.00024 0.00001 0.00018 -0.00020 0.00000 0.00017 -0.00021 0.00008 0.00020 -0.00002 0.00010 0.00002 0.00014 -0.00054 -0.00043 -0.00057 -0.00048 -0.00036 -0.00050 -0.00052 -0.00040 -0.00054 0.00001 0.00043 -0.00021 0.00020 -0.00003 0.00039 0.00009 0.00009 -0.00003 -0.00002 -0.00005 -0.00004 0.00007 0.00007 -0.00002 -0.00005 -0.00002 -0.00005 -0.00006 -0.00008 -0.00006 -0.00008 0.00002 0.00004 0.00006 0.00007 0.00002 0.00000 0.00003 0.00001 0.00017 0.00021 0.00012 -0.00005 0.00017 -0.00011 -0.00033 0.00013 -0.00018 -0.00014 0.00006 -0.00008 -0.00002 -0.00009 -0.00015 0.00000 -0.00004 -0.00001 -0.00002 -0.00006 -0.00004 -0.00003 -0.00006 -0.00004 -0.00005 -0.00005 -0.00008 -0.00007 -0.00033 -0.00001 0.00009 0.00015 -0.00004 -0.00001 -0.00026 0.00006 0.00018 0.00010 -0.00032 -0.00002 -0.00036 0.00046 -0.00002 -0.00003 0.00006 0.00001 -0.00005 -0.00013 0.00017 0.00002 -0.00001 -0.00004 0.00005 -0.00002 -0.00005 -0.00009 0.00014 -0.00029 -0.00020 0.00048 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00004 -0.00024 0.00014 -0.00016 0.00021 0.00007 -0.00002 0.00047 0.00062 0.00075 -0.00007 -0.00017 -0.00441 -0.00459 -0.00456 -0.00018 -0.00032 -0.00077 -0.00043 -0.00057 -0.00102 -0.00032 -0.00046 -0.00090 0.00192 0.00170 0.00214 0.00192 0.00184 0.00161 -0.00036 -0.00018 -0.00032 -0.00032 -0.00014 -0.00027 -0.00017 0.00001 -0.00012 0.00075 0.00065 0.00097 0.00086 0.00131 0.00120 -0.00007 0.00014 0.00016 0.00036 -0.00010 -0.00013 -0.00031 -0.00034 0.00011 0.00009 -0.00009 -0.00011 0.00020 0.00020 0.00023 0.00024 -0.00023 -0.00019 -0.00021 -0.00017 0.00007 0.00004 0.00007 0.00003 0.00013 0.00020 0.00069 -0.00031 0.00004 0.00000 -0.00019 0.00010 -0.00011 -0.00009 -0.00001 -0.00009 -0.00010 -0.00012 -0.00011 0.00000 -0.00009 0.00000 -0.00003 -0.00004 -0.00004 -0.00003 -0.00009 -0.00004 -0.00005 0.00001 -0.00004 -0.00002 -0.00012 -0.00018 -0.00001 0.00016 0.00002 0.00002 -0.00024 0.00004 0.00004 -0.00001 -0.00009 -0.00003 -0.00057 0.00072 -0.00003 -0.00004 0.00007 0.00005 -0.00009 -0.00023 0.00026 0.00007 -0.00005 -0.00004 0.00002 0.00003 -0.00005 0.00001 0.00004 -0.00039 -0.00036 0.00076 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00003 -0.00005 0.00032 -0.00002 0.00007 -0.00015 -0.00016 0.00017 0.00030 0.00044 -0.00032 -0.00001 -0.00518 -0.00540 -0.00539 -0.00022 -0.00019 -0.00101 -0.00042 -0.00040 -0.00122 -0.00032 -0.00029 -0.00111 0.00201 0.00190 0.00212 0.00201 0.00186 0.00175 -0.00091 -0.00061 -0.00089 -0.00080 -0.00050 -0.00077 -0.00069 -0.00040 -0.00067 0.00076 0.00108 0.00075 0.00107 0.00128 0.00159 0.00002 0.00023 0.00013 0.00034 -0.00014 -0.00017 -0.00024 -0.00028 0.00009 0.00004 -0.00011 -0.00016 0.00014 0.00013 0.00017 0.00016 -0.00020 -0.00015 -0.00015 -0.00010 0.00009 0.00003 0.00010 0.00005 2.78568 1.89095 2.61908 2.81060 2.38161 2.95507 2.92127 2.91485 2.86601 2.09221 2.08091 2.68129 2.67838 2.08384 2.08662 2.08644 2.67112 2.07166 2.66923 2.06858 2.67120 2.07142 2.67219 2.07135 2.07092 2.07573 2.08306 2.08360 1.86685 2.02294 1.89463 1.93513 1.83131 1.95755 1.91780 1.92309 1.95351 1.86672 1.96296 1.88387 1.91377 1.87927 2.12855 2.08240 2.07103 1.90545 1.92167 1.94081 1.89077 1.89364 1.91060 2.10666 2.10277 2.07375 2.10670 2.06669 2.10979 2.14038 1.95722 2.18555 2.09847 2.08936 2.09535 2.09967 2.08959 2.09392 2.08380 2.09890 2.10048 1.82676 1.91764 1.92231 1.94330 1.94405 1.90858 -0.91000 1.24774 -2.95961 -0.00623 3.12744 -3.10636 1.08862 -1.01491 1.10098 -0.95890 -3.01849 -1.04327 -3.10315 1.12044 3.09456 1.03468 -1.02491 -2.80932 0.38565 -0.68812 2.50685 1.45425 -1.63397 -1.03114 1.04247 -3.11995 -3.06488 -0.99127 1.12949 1.05278 3.12639 -1.03603 2.47743 -0.67232 -1.75613 1.37730 0.28641 -2.86334 -3.09613 0.04510 -0.00758 3.13365 3.09764 -0.04887 0.00766 -3.13886 0.00295 -3.13802 -3.13828 0.00393 -0.00312 3.13780 -3.13967 0.00126 0.00173 -3.14000 -3.14049 0.00097 -0.00165 3.14008 3.14062 -0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000038 0.009876 0.002164 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.335890e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 14 4 22 10 14 10 5 6 7 10 15 16 8 9 17 18 19 11 20 12 21 13 23 13 24 25 26 27 28 1.4741 1.0005 1.3856 1.4875 1.2603 1.5638 1.546 1.5424 1.5167 1.1072 1.1012 1.4189 1.4174 1.1028 1.1043 1.1041 1.4135 1.0963 1.4125 1.0947 1.4136 1.0962 1.4141 1.0961 1.0959 1.0984 1.1023 1.1026 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 10 1 1 1 5 5 6 4 4 4 10 10 15 4 4 8 4 4 4 17 17 18 6 6 11 6 6 12 2 2 3 8 8 13 9 9 13 11 11 12 2 2 2 26 26 27 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 22 14 5 6 7 6 7 7 10 15 16 15 16 16 8 9 9 17 18 19 18 19 19 11 20 20 12 21 21 3 5 5 13 23 23 13 24 24 12 25 25 26 27 28 27 28 28 106.9694 115.9167 108.5547 110.866 104.9248 112.1581 109.8954 110.1825 111.9255 106.9554 112.4745 107.9395 109.6834 107.633 121.9585 119.3148 118.6576 109.1714 110.1086 111.2133 108.3182 108.4933 109.4719 120.7053 120.479 118.8157 120.7079 118.4121 120.8794 122.657 112.1616 125.1795 120.2323 119.7129 120.0548 120.3019 119.7269 119.9712 119.3935 120.2594 120.3471 104.6685 109.8544 110.141 111.3389 111.3944 109.3627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 22 22 22 14 14 10 10 10 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 1 5 5 5 6 6 6 4 4 15 15 16 16 4 4 9 9 4 4 8 8 6 6 20 20 6 6 21 21 8 8 23 23 9 9 24 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 4 4 4 10 10 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 6 7 3 5 26 27 28 10 15 16 10 15 16 10 15 16 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 2 3 2 3 2 3 11 20 11 20 12 21 12 21 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 -52.1489 71.4732 -169.5981 -0.3384 179.19 -177.6848 62.6827 -57.8409 63.0938 -54.9298 -172.8888 -59.751 -177.7746 64.2663 177.3233 59.2997 -58.6593 -161.0769 21.9875 -39.5477 143.5167 83.2157 -93.7199 -59.028 59.7645 -178.7092 -175.5592 -56.7667 64.7596 60.3593 179.1518 -59.3219 141.9029 -38.5828 -100.6619 78.8524 16.3369 -164.1488 -177.3966 2.5704 -0.4416 179.5255 177.4901 -2.7902 0.4529 -179.8274 0.1636 -179.7977 -179.804 0.2347 -0.1865 179.7757 -179.8993 0.0629 0.1108 -179.9001 -179.9281 0.0611 -0.0996 179.9112 179.9383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:7,14,13,11,12,8,9,5,6,10,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:28OOO1CCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s6;s6;s2s3s5;s8;s9;s11s12;s2;s5;s5;s7;s7;s7;s8;s9;s1;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.291318 0.000000 2.906234 2.265242 0.000000 1.435511 3.599164 3.004250 0.000000 2.420163 2.340663 2.443737 1.553474 0.000000 2.428453 3.827298 3.339146 1.524677 2.556122 0.000000 2.334634 4.786410 4.468589 1.527532 2.540087 2.514299 0.000000 3.725975 3.671041 3.950466 2.547941 3.004722 1.401184 3.285789 0.000000 2.740348 4.878835 3.871107 2.525807 3.748403 1.401533 3.389950 2.422641 0.000000 2.969069 1.374267 1.211075 2.530574 1.497253 2.994254 3.875035 3.340762 3.931367 0.000000 4.838205 4.620389 4.875396 3.830199 4.354327 2.424985 4.519544 1.397915 2.794570 4.442644 0.000000 4.128272 5.626417 4.810480 3.816036 4.896602 2.426337 4.596762 2.797173 1.397320 4.901203 2.420320 0.000000 5.001216 5.517285 5.248278 4.327401 5.143041 2.803091 5.061826 2.423959 2.422057 5.116282 1.398520 1.398419 0.000000 5.315634 1.454127 2.689916 4.825728 3.702720 4.840034 6.135184 4.634458 5.660280 2.409265 5.291906 6.208182 6.044026 0.000000 2.610226 2.943922 2.890651 2.181344 1.114629 3.501626 2.768377 4.076685 4.586498 2.131922 5.444907 5.835863 6.195732 4.242746 0.000000 3.383163 2.379849 3.305764 2.207000 1.110007 2.900066 2.769627 2.855783 4.260500 2.162679 4.193128 5.250725 5.225393 3.829327 1.768903 0.000000 2.573989 5.686936 5.099916 2.167545 3.496770 2.750842 1.100539 3.664185 3.197973 4.687765 4.685434 4.332383 4.965594 6.966303 3.754601 3.803312 0.000000 2.575031 5.115151 4.756075 2.180800 2.785296 3.476124 1.097167 4.277730 4.311953 4.179327 5.566429 5.593473 6.124752 6.485642 2.554694 3.084870 1.757982 0.000000 3.319284 4.870250 5.026696 2.189343 2.845309 2.802160 1.093696 3.095863 3.861261 4.230373 4.287506 4.869704 5.047275 6.267086 3.194013 2.628401 1.773179 1.782790 0.000000 4.119369 3.267562 4.120535 2.764157 2.739479 2.166776 3.326490 1.088737 3.413530 3.232378 2.153440 3.885864 3.406424 4.371460 3.761708 2.208215 3.954242 4.190205 2.890837 0.000000 2.349387 5.387448 3.978348 2.711874 4.043857 2.160151 3.489949 3.410785 1.092867 4.247063 3.887393 2.165309 3.414508 6.157106 4.677558 4.752347 3.133656 4.232831 4.209687 4.314741 0.000000 0.994164 3.951650 2.159123 2.017334 2.582267 2.692815 3.233932 3.923962 2.858670 2.584942 4.936486 4.141042 5.026300 4.759672 2.834692 3.643470 3.524704 3.480955 4.133569 4.362896 2.467321 0.000000 5.815807 4.962303 5.605944 4.703187 5.009495 3.410218 5.302643 2.157067 3.883041 5.063167 1.088473 3.407141 2.159226 5.538364 6.100932 4.645461 5.543548 6.326234 4.893321 2.475161 4.975852 5.908123 0.000000 4.741956 6.554620 5.504341 4.682029 5.832255 3.411623 5.419009 3.885929 2.157034 5.766509 3.407974 1.088758 2.160242 7.029829 6.712653 6.272921 5.006078 6.367925 5.781838 4.974620 2.491070 4.695297 4.307845 0.000000 6.055427 6.386279 6.174465 5.415761 6.197727 3.891467 6.112430 3.410089 3.408549 6.089042 2.160109 2.160043 1.088380 6.769099 7.263534 6.234596 5.961890 7.185566 6.046942 4.303408 4.314141 6.040278 2.487983 2.489408 0.000000 6.214668 2.002439 3.728652 5.577041 4.333593 5.593281 6.761337 5.176689 6.522525 3.253525 5.781774 7.010339 6.677811 1.094786 4.823295 4.209939 7.658046 7.089202 6.747528 4.728916 7.099193 5.742173 5.841173 7.879171 7.345747 0.000000 5.399000 2.083869 2.810934 4.922684 4.087330 4.612504 6.313853 4.340718 5.243725 2.757874 4.744592 5.580821 5.352963 1.094574 4.812577 4.256522 7.025594 6.815984 6.455096 4.279011 5.809793 4.790205 4.981236 6.338253 5.976777 1.815560 0.000000 5.383749 2.099592 2.568382 5.164826 4.033734 5.367659 6.511270 5.404942 6.078911 2.644794 6.130368 6.730309 6.754151 1.094918 4.354989 4.376858 7.328245 6.732840 6.790686 5.220085 6.403939 4.710744 6.486091 7.469260 7.506165 1.816243 1.801740 0.000000 0.8850584 0.5605350 0.4363205 -9.95106 -9.91540 -9.90683 -9.90213 -9.90100 -9.90043 -9.89999 -9.89554 -9.88100 -1.03929 -0.95826 -0.93349 -0.78337 -0.73495 -0.69397 -0.67628 -0.66345 -0.63811 -0.56454 -0.54649 -0.52426 -0.50921 -0.48024 -0.46383 -0.44996 -0.43292 -0.42575 -0.40584 -0.39676 -0.39494 -0.38485 -0.38076 -0.37305 -0.35511 -0.34031 -0.33928 -0.32672 -0.31991 -0.31070 -0.30190 -0.29663 -0.27091 -0.26705 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81050 -18.77341 -18.74496 -10.03589 -9.96734 -9.95106 -9.91540 -9.90683 -9.90213 -9.90100 -9.90043 -9.89999 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13227 0.85951 0.93771 0.91823 1.28473 1.17591 1.00587 0.47817 0.41453 0.25242 1.13237 0.85928 0.95228 0.87785 1.19199 1.04402 1.20039 0.39659 0.20969 0.39195 1.13243 0.85923 0.97111 0.83851 1.09001 1.24240 1.08439 0.39077 0.41830 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0.20871 0.47429 0.16135 0.51997 0.25133 0.51959 0.25015 0.51957 0.24911 0.51508 0.25129 0.51369 0.24220 0.51242 0.24511 -0.8598 -1.9650 1.9491 2.8981 -76.3824 -80.2674 -82.5753 0.8165 -4.2145 1.8507 3.3593 -0.5257 -2.8336 0.8165 -4.2145 1.8507 -9.4367 -41.3421 -11.7519 -4.9981 -31.8966 -10.4717 16.7762 -6.6322 12.9034 -1.0935 -1904.3467 -1191.5258 -483.2527 13.2545 12.1921 15.7275 41.4870 39.2969 6.5502 -442.1311 -422.4944 -288.8049 0.9190 12.2164 -11.2344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:7,14,13,11,12,8,9,5,6,10,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:28OOO1CCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s6;s6;s2s3s5;s8;s9;s11s12;s2;s5;s5;s7;s7;s7;s8;s9;s1;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.342002 0.000000 2.816265 2.322217 0.000000 1.474052 3.682730 2.969752 0.000000 2.466811 2.409494 2.468023 1.563758 0.000000 2.487213 3.951323 3.360449 1.545972 2.580498 0.000000 2.392281 4.884913 4.443845 1.542415 2.542829 2.532678 0.000000 3.800986 3.815210 4.002795 2.593367 3.031763 1.418922 3.337297 0.000000 2.812953 5.036575 3.938761 2.558266 3.809267 1.417390 3.397044 2.439536 0.000000 2.984710 1.385589 1.260271 2.552820 1.516688 3.059624 3.899855 3.409094 4.047914 0.000000 4.930872 4.808108 4.982930 3.890788 4.409013 2.461658 4.572177 1.413543 2.820609 4.557225 0.000000 4.214619 5.824596 4.930450 3.866217 4.975018 2.459459 4.614923 2.819365 1.412508 5.052144 2.441319 0.000000 5.102911 5.732717 5.388154 4.394736 5.224118 2.849816 5.104820 2.451205 2.451638 5.270962 1.413562 1.414111 0.000000 5.326232 1.487472 2.729846 4.905943 3.784420 4.980978 6.239861 4.823556 5.831977 2.435987 5.548604 6.444302 6.322258 0.000000 2.631171 2.987087 2.902960 2.163577 1.107197 3.507378 2.733539 4.091252 4.628523 2.135581 5.485292 5.896023 6.260010 4.295344 0.000000 3.439647 2.444894 3.319975 2.230347 1.101174 2.900661 2.811013 2.851653 4.286132 2.153603 4.206526 5.284944 5.259810 3.925774 1.782447 0.000000 2.608504 5.783328 5.053478 2.170792 3.498396 2.763888 1.102783 3.720326 3.180699 4.709622 4.740899 4.329041 4.999541 7.062732 3.717830 3.841130 0.000000 2.629512 5.154116 4.698610 2.183931 2.754864 3.495558 1.104254 4.317133 4.340365 4.160084 5.614475 5.631288 6.176428 6.524749 2.481735 3.099833 1.789126 0.000000 3.377736 4.979455 5.015144 2.197835 2.837580 2.787118 1.104096 3.111771 3.830577 4.251989 4.295960 4.841501 5.040421 6.400059 3.163426 2.660960 1.790969 1.803117 0.000000 4.197969 3.378017 4.152489 2.817701 2.749618 2.189330 3.406171 1.096277 3.440526 3.261042 2.166508 3.915464 3.435464 4.533254 3.767567 2.194718 4.043360 4.244249 2.951241 0.000000 2.399889 5.513938 4.012052 2.723115 4.094674 2.164209 3.478315 3.425289 1.094669 4.343199 3.915197 2.186465 3.448447 6.279720 4.711845 4.774212 3.088498 4.252110 4.170622 4.339005 0.000000 1.000543 3.889145 1.989615 2.008686 2.548864 2.737021 3.259242 3.954952 2.988955 2.511594 5.010323 4.287136 5.151353 4.656463 2.789399 3.602645 3.561345 3.494362 4.145523 4.364076 2.621677 0.000000 5.911294 5.145864 5.718683 4.767643 5.058671 3.450740 5.365454 2.176164 3.916753 5.168577 1.096165 3.437102 2.179862 5.811721 6.138162 4.654293 5.615597 6.378120 4.915886 2.485278 5.011307 5.970458 0.000000 4.826317 6.762275 5.637904 4.732913 5.920843 3.448587 5.431257 3.915480 2.175356 5.932093 3.436420 1.096131 2.179430 7.273611 6.783308 6.316181 4.989528 6.405613 5.748926 5.011594 2.517893 4.866926 4.345924 0.000000 6.164103 6.618548 6.337256 5.490564 6.288486 3.945726 6.160107 3.445132 3.445794 6.259218 2.181846 2.183280 1.095912 7.078108 7.338028 6.276189 6.000550 7.242446 6.043556 4.338445 4.357498 6.178684 2.514801 2.515399 0.000000 6.274607 2.060725 3.793150 5.699980 4.468612 5.735096 6.927326 5.353004 6.676222 3.309281 5.996762 7.202708 6.901145 1.098424 4.957387 4.369274 7.809701 7.204165 6.944242 4.897389 7.215937 5.673466 6.070420 8.074203 7.588734 0.000000 5.343487 2.131076 2.742545 4.974060 4.145168 4.746556 6.407137 4.567402 5.392074 2.744166 5.065580 5.819816 5.674829 1.102332 4.827884 4.353665 7.106686 6.839627 6.595482 4.490203 5.882605 4.613744 5.347252 6.573598 6.342044 1.817381 0.000000 5.404338 2.134897 2.685279 5.252642 4.120342 5.541184 6.599075 5.617142 6.307266 2.713989 6.424575 7.035448 7.092870 1.102606 4.398465 4.462905 7.411488 6.743471 6.901336 5.385807 6.584791 4.641850 6.789093 7.793457 7.883061 1.818207 1.799118 0.000000 0.8859722 0.5276517 0.4175504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 166 166 166 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5957 LenP2D= 20247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.90D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.106460649518 -652.126444959876 -0.019984310358 -652.308822017819 -0.182377057943 -652.254232301022 0.054589716797 -652.394371341498 -0.140139040476 -652.404121688773 -0.009750347275 -652.404474478515 -0.000352789742 -652.404522161720 -0.000047683205 -652.404525394607 -0.000003232887 -652.404360333180 0.000165061427 -652.404360773782 -0.000000440602 -652.404360776635 -0.000000002853 -652.404361013299 -0.000000236664 -652.404361021916 -0.000000008617 -652.404361022305 -0.000000000389 -652.404361022443 -0.000000000138 -652.404361022453 -0.000000000010 -652.404361022 17 6.499365438577e+02 -3.354222386278e+03 1.136654836010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.38286015e-01 -7.73072058e-01 7.66825042e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003677689 0.014074863 -0.025102781 0.000817534 0.002362738 0.016705688 0.001662620 -0.004042840 -0.069872144 -0.005017843 0.000726794 0.004095279 0.002541252 0.014432940 0.015241377 -0.005766405 0.005491591 0.002479793 0.005101326 0.006621858 0.002829976 -0.002516868 -0.001207116 0.005760347 0.001053631 0.005573770 -0.008885582 -0.000380231 0.006890375 0.059522833 0.000901090 -0.006006150 0.007906714 0.005243298 -0.000685865 -0.006886155 0.007528714 -0.008261914 -0.000543834 -0.003880886 -0.004557563 0.004007124 0.004613419 -0.002011887 -0.002802152 -0.001973659 -0.003155656 -0.006040654 0.002171446 -0.001881000 -0.001835022 -0.005677208 0.001617558 -0.000182543 0.001014192 -0.002741611 0.006375958 -0.002569489 0.000085627 0.003921358 -0.001005035 0.001031431 0.000144522 -0.001380615 -0.002788800 0.002428687 0.000602315 -0.003411076 0.003903317 0.002953665 -0.000496931 -0.003878739 0.003491697 -0.003902961 -0.000138666 -0.003030656 -0.006130713 -0.001258755 0.000886712 -0.005760826 -0.003497553 -0.003706327 -0.001866636 -0.004398394 0.069872144 0.011541144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -652.413950705900 -652.414005346061 -0.000054640161 -652.414003682690 0.000001663371 -652.413945356353 0.000058326337 -652.413945725554 -0.000000369201 -652.413945785501 -0.000000059947 -652.413945890825 -0.000000105324 -652.413945918686 -0.000000027861 -652.413945919014 -0.000000000328 -652.413945919097 -0.000000000083 -652.413945919131 -0.000000000033 -652.413945919 11 6.492110675666e+02 -3.327501449353e+03 1.123766219268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822611 -18.775920 -18.743473 -10.043292 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0.541242 0.556161 0.605246 0.615046 0.623324 0.628457 0.660848 0.678258 0.701986 0.725633 0.732239 0.766457 0.792218 0.818941 0.839167 0.850281 0.860443 0.890923 0.909795 0.930505 0.947750 0.964163 0.981617 0.985835 1.025929 1.034537 1.045028 1.056897 1.079028 1.086939 1.094227 1.126023 1.140577 1.162915 1.179871 1.192202 1.224459 1.252942 1.299386 1.350414 1.425754 1.503239 1.656261 1.720378 1.756747 22.306114 22.411161 22.496949 22.538814 22.560498 22.608183 22.633552 22.652543 22.679206 22.689115 22.785054 41.489175 41.538977 41.563486 29.115814 29.116976 29.117624 15.957131 15.961293 15.958379 15.954411 15.954513 15.955694 15.954767 15.956137 15.955989 15.954574 15.955316 2.489255 2.767913 2.511339 1.520050 1.588705 1.625468 1.610255 1.603880 1.506726 1.527217 1.461647 1.765751 1.633209 1.142760 1.476243 1.258299 1.613023 1.628217 1.332794 1.471068 1.367370 1.440532 1.261971 1.200584 1.368148 1.388307 1.242994 1.394156 1.484537 1.704478 1.475105 1.447164 2.066862 2.281713 2.428322 1.206375 1.480825 1.963655 2.227115 1.436272 1.443677 2.014546 1.534018 1.336732 1.565137 1.611903 1.282074 1.272333 1.213165 1.449007 1.302202 1.403894 1.371187 1.263634 1.495346 1.164524 1.391740 1.347977 1.422911 1.316493 1.753030 1.446495 1.358544 1.329339 1.399734 1.381890 1.428543 1.285217 1.514210 1.317293 1.441791 1.652671 1.767150 1.339647 1.717314 1.893850 2.126374 1.954645 2.029150 1.734449 1.627788 1.677526 1.850728 1.786958 1.958112 1.997332 1.583270 2.292430 2.341021 2.121871 2.580428 2.075093 1.964404 1.737905 2.080782 1.925514 2.259851 2.253405 2.082565 2.803893 2.683860 2.034945 2.217310 2.351440 2.857644 2.546571 2.462560 2.702875 2.605473 2.888296 2.694679 2.788015 2.988010 2.945919 2.910761 3.004634 2.953133 2.849912 2.903119 2.849362 2.689374 2.908558 2.922838 2.715837 2.762054 2.600611 2.644040 2.657430 2.855299 2.708131 2.619214 3.137920 2.710935 2.788699 2.779527 2.937400 3.008489 5.046372 5.356448 5.133495 57.410710 57.402970 57.391000 57.412347 57.406400 57.404773 57.394900 57.383529 57.393326 57.396452 57.382555 105.849227 105.841986 105.844979 6.492110675666D+02 PT1760.800S Sat Feb 3 11:09:04 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.459359 -0.256402 -0.226930 0.184632 -0.592473 0.376971 -0.727628 -0.398377 -0.412458 0.264205 -0.248462 -0.225528 -0.245963 -0.510625 0.259825 0.236652 0.246284 0.231714 0.212824 0.237515 0.278722 0.364354 0.228708 0.230266 0.231326 0.233626 0.244110 0.242469 0.00000 -9.95924 -9.92190 -9.91160 -9.90575 -9.90511 -9.90408 -9.90336 -9.89784 -9.88499 -1.02348 -0.94551 -0.91757 -0.77523 -0.73204 -0.68975 -0.67114 -0.66078 -0.63850 -0.56065 -0.54305 -0.52470 -0.50584 -0.47192 -0.45917 -0.44451 -0.43060 -0.42698 -0.40361 -0.39642 -0.39339 -0.38502 -0.37989 -0.36931 -0.35037 -0.33995 -0.33699 -0.32727 -0.31599 -0.31326 -0.30252 -0.29533 -0.27464 -0.27132 -0.23896 -0.22399 -0.22241 -0.21153 -0.06068 -0.03724 -0.03372 0.03176 0.06798 0.08516 0.09248 0.09460 0.10274 0.11894 0.13070 0.13569 0.13992 0.14192 0.15128 0.15938 0.16261 0.16586 0.16866 0.18351 0.19356 0.19833 0.20028 0.20789 0.21635 0.22571 0.23547 0.24597 0.25095 0.26118 0.26603 0.27559 0.28886 0.29940 0.30212 0.31351 0.32925 0.33323 0.34530 0.35086 0.36081 0.37310 0.37800 0.39255 0.39552 0.40518 0.41465 0.42074 0.42898 0.43638 0.45694 0.47651 0.47836 0.48925 0.49738 0.51859 0.52556 0.54124 0.55616 0.60525 0.61505 0.62332 0.62846 0.66085 0.67826 0.70199 0.72563 0.73224 0.76646 0.79222 0.81894 0.83917 0.85028 0.86044 0.89092 0.90979 0.93050 0.94775 0.96416 0.98162 0.98583 1.02593 1.03454 1.04503 1.05690 1.07903 1.08694 1.09423 1.12602 1.14058 1.16292 1.17987 1.19220 1.22446 1.25294 1.29939 1.35041 1.42575 1.50324 1.65626 1.72038 1.75675 22.30611 22.41116 22.49695 22.53881 22.56050 22.60818 22.63355 22.65254 22.67921 22.68912 22.78505 41.48918 41.53898 41.56349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82261 -18.77592 -18.74347 -10.04329 -9.97141 -9.95924 -9.92190 -9.91160 -9.90575 -9.90511 -9.90408 -9.90336 -9.89784 -9.88499 -1.02348 -0.94551 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13234 0.85945 0.94210 0.92848 1.25980 1.17345 1.00750 0.46382 0.41266 0.28217 1.13243 0.85924 0.95533 0.89010 1.17595 1.04606 1.18886 0.38554 0.23181 0.39407 1.13252 0.85917 0.97249 0.86588 1.09934 1.23237 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0.51815 0.25416 0.51114 0.21051 0.46986 0.16716 0.51640 0.25990 0.51615 0.25851 0.51600 0.25654 0.51280 0.25089 0.50925 0.24068 0.50925 0.24566 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.461766 -0.259395 -0.268860 0.153457 -0.585741 0.380241 -0.704384 -0.391338 -0.400149 0.289799 -0.240164 -0.221446 -0.243649 -0.505717 0.263916 0.237467 0.245480 0.224929 0.210337 0.227687 0.278347 0.362980 0.223700 0.225336 0.227458 0.236312 0.250070 0.245095 0.00000 -4.58226960e-01 -8.48849618e-01 8.75094701e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1647 -2.1576 2.2243 3.3104 -74.7034 -80.1432 -83.5372 1.7703 -4.2102 2.4725 4.7578 -0.6819 -4.0759 1.7703 -4.2102 2.4725 -16.3369 -42.0278 -11.8214 -8.1810 -37.6097 -12.4978 17.0199 -8.4486 12.8939 -2.9688 -2010.3681 -1179.9326 -494.4035 25.1287 12.0350 25.6168 46.3718 40.8425 16.1438 -450.6904 -449.5877 -291.5563 2.2017 11.3181 -11.3987 0 -652.4139459 7.639E-9 6.868E-5 3.5373357,-0.5069692,-3.0303665,1.316201,-3.1301974,1.8382705 C01 [X(C11H14O3)] -0.458227 -0.8488496 0.8750947 @ 0.000062177 0.000117532 0.000020157 -0.000121887 -0.000215128 0.000092109 -0.000028636 -0.000129434 -0.000099929 0.000110622 -0.000138511 0.000018356 -0.000113898 0.000045953 0.000082341 0.000005587 0.000024292 -0.000015584 -0.000003086 0.000133833 0.000004739 0.000024469 0.000007111 -0.000019933 -0.000012312 0.000011842 0.000005563 0.000157190 0.000347124 -0.000015124 -0.000017503 0.000030937 -0.000022433 -0.000000006 -0.000030986 0.000050690 -0.000003402 0.000037742 -0.000038227 0.000026136 0.000033322 0.000009460 0.000012002 -0.000038495 -0.000046869 0.000051684 -0.000089261 -0.000020565 -0.000039007 -0.000028333 0.000026421 0.000013637 -0.000055128 0.000013184 -0.000019275 -0.000008992 -0.000002586 0.000001659 -0.000007735 -0.000008871 -0.000012833 -0.000006138 0.000022087 -0.000109151 -0.000085850 -0.000063574 0.000006192 0.000014737 -0.000022995 -0.000014372 0.000021335 0.000009369 -0.000009732 0.000031135 0.000000925 0.000020947 -0.000005727 0.000002460 -0.000020601 0.000009761 0.000001723 0.000033398 -0.000026936 0.000017107 180.11589999999995 AuxInfo=1/0/N:7,14,13,11,12,8,9,5,6,10,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:28OOO1CCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s6;s6;s2s3s5;s8;s9;s11s12;s2;s5;s5;s7;s7;s7;s8;s9;s1;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000249510 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:7,14,13,11,12,8,9,5,6,10,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:28OOO1CCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s6;s6;s2s3s5;s8;s9;s11s12;s2;s5;s5;s7;s7;s7;s8;s9;s1;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18064.inp" -scrdir="/scratch/" chk=000249510-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000337 0.000083 0.086943 0.032432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.581660e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 902.1101950084 168 392 168 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:7,14,13,11,12,8,9,5,6,10,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:28OOO1CCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s6;s6;s2s3s5;s8;s9;s11s12;s2;s5;s5;s7;s7;s7;s8;s9;s1;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.342002 0.000000 2.816265 2.322217 0.000000 1.474052 3.682730 2.969753 0.000000 2.466810 2.409494 2.468023 1.563758 0.000000 2.487213 3.951323 3.360448 1.545972 2.580498 0.000000 2.392281 4.884914 4.443845 1.542415 2.542830 2.532679 0.000000 3.800986 3.815210 4.002795 2.593367 3.031763 1.418922 3.337297 0.000000 2.812953 5.036575 3.938760 2.558266 3.809267 1.417390 3.397043 2.439537 0.000000 2.984709 1.385590 1.260271 2.552821 1.516688 3.059623 3.899855 3.409094 4.047913 0.000000 4.930872 4.808109 4.982930 3.890788 4.409013 2.461658 4.572178 1.413543 2.820610 4.557225 0.000000 4.214619 5.824597 4.930450 3.866217 4.975018 2.459459 4.614923 2.819365 1.412508 5.052145 2.441320 0.000000 5.102911 5.732717 5.388153 4.394736 5.224118 2.849816 5.104821 2.451205 2.451639 5.270961 1.413562 1.414111 0.000000 5.326232 1.487472 2.729846 4.905944 3.784420 4.980977 6.239862 4.823556 5.831977 2.435987 5.548604 6.444303 6.322257 0.000000 2.631170 2.987087 2.902960 2.163577 1.107198 3.507378 2.733540 4.091252 4.628523 2.135581 5.485292 5.896024 6.260010 4.295344 0.000000 3.439647 2.444895 3.319976 2.230348 1.101175 2.900661 2.811014 2.851653 4.286133 2.153604 4.206527 5.284944 5.259811 3.925774 1.782447 0.000000 2.608504 5.783328 5.053478 2.170792 3.498396 2.763888 1.102782 3.720326 3.180698 4.709622 4.740899 4.329040 4.999541 7.062732 3.717830 3.841130 0.000000 2.629513 5.154116 4.698611 2.183931 2.754864 3.495559 1.104254 4.317133 4.340365 4.160085 5.614476 5.631289 6.176428 6.524749 2.481735 3.099833 1.789127 0.000000 3.377736 4.979455 5.015144 2.197834 2.837580 2.787118 1.104096 3.111770 3.830576 4.251989 4.295960 4.841501 5.040420 6.400059 3.163427 2.660960 1.790969 1.803117 0.000000 4.197968 3.378017 4.152488 2.817701 2.749617 2.189329 3.406170 1.096277 3.440526 3.261041 2.166508 3.915464 3.435464 4.533254 3.767567 2.194717 4.043359 4.244248 2.951240 0.000000 2.399890 5.513938 4.012052 2.723115 4.094674 2.164210 3.478316 3.425289 1.094669 4.343200 3.915198 2.186465 3.448448 6.279721 4.711846 4.774212 3.088498 4.252111 4.170622 4.339005 0.000000 1.000543 3.889145 1.989615 2.008686 2.548863 2.737020 3.259242 3.954952 2.988954 2.511594 5.010323 4.287136 5.151352 4.656463 2.789399 3.602645 3.561345 3.494362 4.145522 4.364074 2.621677 0.000000 5.911295 5.145865 5.718682 4.767643 5.058671 3.450740 5.365455 2.176164 3.916754 5.168577 1.096164 3.437102 2.179861 5.811721 6.138163 4.654294 5.615596 6.378121 4.915885 2.485278 5.011308 5.970457 0.000000 4.826317 6.762275 5.637903 4.732912 5.920843 3.448587 5.431256 3.915480 2.175356 5.932092 3.436420 1.096130 2.179430 7.273611 6.783308 6.316181 4.989527 6.405613 5.748925 5.011593 2.517892 4.866926 4.345923 0.000000 6.164103 6.618548 6.337256 5.490564 6.288486 3.945726 6.160108 3.445133 3.445794 6.259218 2.181846 2.183280 1.095912 7.078108 7.338028 6.276190 6.000549 7.242446 6.043555 4.338445 4.357498 6.178683 2.514800 2.515399 0.000000 6.274607 2.060725 3.793150 5.699981 4.468612 5.735096 6.927327 5.353004 6.676222 3.309281 5.996762 7.202709 6.901145 1.098424 4.957387 4.369275 7.809701 7.204166 6.944242 4.897389 7.215938 5.673466 6.070420 8.074203 7.588735 0.000000 5.343486 2.131076 2.742545 4.974060 4.145168 4.746556 6.407137 4.567401 5.392074 2.744166 5.065580 5.819816 5.674829 1.102332 4.827884 4.353666 7.106685 6.839627 6.595481 4.490202 5.882605 4.613743 5.347252 6.573598 6.342044 1.817381 0.000000 5.404338 2.134896 2.685279 5.252642 4.120341 5.541184 6.599076 5.617143 6.307266 2.713988 6.424576 7.035449 7.092870 1.102606 4.398464 4.462905 7.411488 6.743471 6.901336 5.385807 6.584791 4.641850 6.789094 7.793457 7.883061 1.818208 1.799119 0.000000 C11H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:7,14,13,11,12,8,9,5,6,10,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:28OOO1CCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s6;s6;s2s3s5;s8;s9;s11s12;s2;s5;s5;s7;s7;s7;s8;s9;s1;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8859721 0.5276517 0.4175504 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5957 LenP2D= 20247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.90D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.121536920852 -652.093416740623 0.028120180229 -652.289487065056 -0.196070324432 -652.227354274434 0.062132790622 -652.389430170383 -0.162075895950 -652.413549936052 -0.024119765669 -652.414001200766 -0.000451264714 -652.414150164782 -0.000148964016 -652.414159814722 -0.000009649940 -652.414161123106 -0.000001308385 -652.413896842837 0.000264280270 -652.413897751261 -0.000000908424 -652.413897602047 0.000000149214 -652.413897789808 -0.000000187761 -652.413897799419 -0.000000009611 -652.413897800265 -0.000000000847 -652.413897800482 -0.000000000216 -652.413897800489 -0.000000000007 -652.413897800 18 6.492113044332e+02 -3.327501642750e+03 1.123766245508e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191909. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 1.71D+02 5.30D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 5.08D+01 2.42D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 1.37D-01 5.12D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 4.63D-05 7.76D-04. 52 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 6.83D-09 1.03D-05. 3 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 9.94D-13 7.96D-08. 1 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 5.00D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 392 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.396 9.980 128.415 -13.839 7.484 111.382 195.650 28.484 221.811 -42.342 36.512 235.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1381S Sat Feb 3 11:15:00 2018 -18.82263 -18.77593 -18.74347 -10.04330 -9.97140 -9.95924 -9.92190 -9.91159 -9.90574 -9.90510 -9.90408 -9.90335 -9.89782 -9.88498 -1.02349 -0.94552 -0.91756 -0.77522 -0.73204 -0.68975 -0.67114 -0.66078 -0.63850 -0.56065 -0.54304 -0.52470 -0.50584 -0.47191 -0.45917 -0.44452 -0.43060 -0.42698 -0.40360 -0.39642 -0.39339 -0.38501 -0.37989 -0.36931 -0.35037 -0.33996 -0.33699 -0.32728 -0.31599 -0.31326 -0.30251 -0.29533 -0.27464 -0.27133 -0.23897 -0.22398 -0.22240 -0.21152 -0.06068 -0.03722 -0.03372 0.03175 0.06798 0.08515 0.09248 0.09461 0.10275 0.11895 0.13070 0.13569 0.13993 0.14192 0.15129 0.15938 0.16261 0.16587 0.16866 0.18352 0.19357 0.19832 0.20027 0.20788 0.21636 0.22572 0.23547 0.24597 0.25093 0.26117 0.26603 0.27558 0.28879 0.29939 0.30212 0.31348 0.32925 0.33324 0.34533 0.35088 0.36082 0.37313 0.37799 0.39256 0.39553 0.40517 0.41470 0.42076 0.42899 0.43637 0.45695 0.47649 0.47834 0.48925 0.49740 0.51859 0.52560 0.54120 0.55616 0.60528 0.61506 0.62334 0.62845 0.66098 0.67826 0.70198 0.72564 0.73222 0.76646 0.79223 0.81894 0.83918 0.85028 0.86044 0.89094 0.90979 0.93049 0.94776 0.96418 0.98159 0.98583 1.02593 1.03454 1.04502 1.05692 1.07901 1.08694 1.09421 1.12603 1.14054 1.16290 1.17987 1.19221 1.22442 1.25294 1.29939 1.35042 1.42575 1.50325 1.65627 1.72037 1.75676 22.30612 22.41115 22.49695 22.53882 22.56051 22.60818 22.63355 22.65255 22.67921 22.68913 22.78506 41.48916 41.53897 41.56349 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.461789 -0.259342 -0.268818 0.153695 -0.585762 0.380397 -0.704471 -0.391275 -0.400184 0.289567 -0.240299 -0.221389 -0.243656 -0.505667 0.263926 0.237446 0.245489 0.224935 0.210312 0.227634 0.278376 0.362970 0.223715 0.225292 0.227433 0.236309 0.250065 0.245092 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.098820 -0.259342 -0.268818 0.153695 -0.084390 0.380397 -0.023735 -0.163642 -0.121808 0.289567 -0.016584 0.003904 -0.016223 0.225799 0.00000 5.57561836e-01 -9.05850813e-01 -7.51603234e-01 1.26395970e+02 9.98001495e+00 1.28415191e+02 -1.38389302e+01 7.48358512e+00 1.11381741e+02 -20.6384 -4.4547 -0.0002 -0.0001 0.0003 2.2891 29.5927 33.6596 67.6982 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0203 33.3436 67.6895 99.7276 133.6955 146.8169 170.9828 196.0103 230.1025 265.1471 271.3071 315.3977 334.1988 360.2738 404.0583 413.9198 478.7384 522.5972 558.2394 604.7443 610.6268 617.2705 690.4651 709.4198 722.1074 772.2973 823.7716 855.1037 858.5769 906.5183 928.5192 959.4427 969.1538 982.8751 989.5138 1002.0582 1023.2985 1055.0054 1072.9806 1081.9401 1114.0491 1127.6816 1150.2320 1161.8210 1171.8118 1188.1431 1196.0804 1271.3268 1309.3194 1316.6840 1367.1847 1377.5586 1384.3518 1422.6072 1431.3047 1435.6782 1452.9314 1455.0349 1462.9276 1469.7010 1480.2504 1588.9093 1610.4301 1614.3496 2992.2108 3009.6132 3011.8549 3091.8043 3097.3808 3103.7436 3114.8373 3118.8332 3127.6080 3140.1460 3154.6821 3155.6058 3166.2535 3397.3483 3.9500 4.2986 5.7268 1.0949 3.5091 3.9147 2.9545 1.1905 3.6160 3.2028 3.8169 3.8552 5.2719 4.0870 2.8414 3.3249 3.5244 2.7307 3.2216 3.8160 1.4831 2.8325 5.0895 1.7460 4.8358 1.9191 4.2758 2.7434 1.4664 2.3430 1.4082 1.8123 4.0084 1.3797 5.9287 1.3204 2.4969 2.6129 1.7459 1.7178 1.2697 2.0984 1.4511 2.4257 1.0699 1.1329 2.0730 2.0312 1.4974 1.5714 1.4554 6.3195 1.2944 1.2045 1.9071 1.1976 1.0499 1.0640 1.0509 1.1299 1.9054 6.1496 6.1069 7.9167 1.0351 1.0302 1.0631 1.0990 1.0978 1.0996 1.1049 1.0846 1.0876 1.0933 1.0959 1.1053 1.0992 1.0656 0.0020 0.0028 0.0155 0.0064 0.0370 0.0497 0.0509 0.0269 0.1128 0.1327 0.1655 0.2260 0.3469 0.3125 0.2733 0.3356 0.4759 0.4394 0.5915 0.8223 0.3258 0.6359 1.4296 0.5177 1.4857 0.6744 1.7095 1.1819 0.6369 1.1344 0.7153 0.9829 2.2183 0.7853 3.4202 0.7812 1.5405 1.7135 1.1843 1.1848 0.9284 1.5722 1.1312 1.9292 0.8655 0.9423 1.7473 1.9343 1.5124 1.6051 1.6029 7.0657 1.4616 1.4363 2.3019 1.4544 1.3058 1.3272 1.3252 1.4380 2.4599 9.1473 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